A two-structure equation of state for super cooled and stretched light and heavy water

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388998%3A_____%2F17%3A00522555" target="_blank" >RIV/61388998:_____/17:00522555 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

A two-structure equation of state for super cooled and stretched light and heavy water

Popis výsledku v původním jazyce

Numerous thermodynamic models have been developed to explain the anomalous behavior of supercooled water. One of them, two-structure thermodynamics, is based on a concept of two interconvertible states or structures, A and B, with a fraction of conversion controlled by thermodynamic equilibrium. It has been successfully applied to explain the anomalies in supercooled water and atomistic water-like models. However a disadvantage of the previous works was that the state A (responsible for the vapor-liquid transition and serving as a “background” for the global equation of state) was introduced in the thermodynamics empirically. In this study, we have introduced state A through the Gibbs energy based on a Taylor expansion of pressure around the liquid branch of the vapor-liquid spinodal (the absolute stability limit of liquid with respect to vapor). We apply the new approach to study the difference between ordinary water (H2O) and heavy water (D2O), both exhibiting similar thermodynamic anomalies under supercooled conditions. However, heavy water has stronger hydrogen bonds, with a more pronounced tetrahedral structure, than ordinary water. We have found a significant difference between these two substances in the supercooled region. In particular, our model predicts that the Widom line in heavy water crosses the homogeneous ice nucleation line at positive pressure. We discuss the experimental consequences of this difference between water isotopes, especially for the detection of the anomalies in stretched water (at negative pressures).

Název v anglickém jazyce

A two-structure equation of state for super cooled and stretched light and heavy water

Popis výsledku anglicky

Numerous thermodynamic models have been developed to explain the anomalous behavior of supercooled water. One of them, two-structure thermodynamics, is based on a concept of two interconvertible states or structures, A and B, with a fraction of conversion controlled by thermodynamic equilibrium. It has been successfully applied to explain the anomalies in supercooled water and atomistic water-like models. However a disadvantage of the previous works was that the state A (responsible for the vapor-liquid transition and serving as a “background” for the global equation of state) was introduced in the thermodynamics empirically. In this study, we have introduced state A through the Gibbs energy based on a Taylor expansion of pressure around the liquid branch of the vapor-liquid spinodal (the absolute stability limit of liquid with respect to vapor). We apply the new approach to study the difference between ordinary water (H2O) and heavy water (D2O), both exhibiting similar thermodynamic anomalies under supercooled conditions. However, heavy water has stronger hydrogen bonds, with a more pronounced tetrahedral structure, than ordinary water. We have found a significant difference between these two substances in the supercooled region. In particular, our model predicts that the Widom line in heavy water crosses the homogeneous ice nucleation line at positive pressure. We discuss the experimental consequences of this difference between water isotopes, especially for the detection of the anomalies in stretched water (at negative pressures).

Druh

D - Stať ve sborníku

CEP obor

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OECD FORD obor

20303 - Thermodynamics

Projekt

<a href="/cs/project/GJ15-07129Y" target="_blank" >GJ15-07129Y: Povrchové napětí vody a vodných směsí v rovnovážném a metastabilním stavu</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2017

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název statě ve sborníku

Engineering Sciences and Fundamentals 2017 - Core Programming Area at the 2017 AIChE Annual Meeting

ISBN

978-151085790-2

ISSN

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e-ISSN

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Počet stran výsledku

8

Strana od-do

845-852

Název nakladatele

AIChE

Místo vydání

Minneapolis

Místo konání akce

Minneapolis

Datum konání akce

29. 10. 2017

Typ akce podle státní příslušnosti

WRD - Celosvětová akce

Kód UT WoS článku

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